1-(4-Iodophenyl)ethan-1-one
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Basic information
- CAS
13329-40-3- Standard SMILES
CC(=O)c1ccc(I)cc1- InChIKey
JZJWCDQGIPQBAO-UHFFFAOYSA-N- Molecular formula
- C8H7IO
- Average molar mass
- 246.04 g/mol
- Monoisotopic mass
- 245.95416284
Names & identifiers
- Preferred name
- 1-(4-Iodophenyl)ethan-1-one
- IUPAC
- 1-(4-iodophenyl)ethanone
- English name
- 4'-Iodoacetophenone
- Molecular formula
- C8H7IO
- Molecular weight
- 246.05
Names & synonyms
1-(4-Iodophenyl)ethan-1-oneEINECS 236-372-8DTXSID70158047NSC 97396RefChem:425692DTXCID5080538236-372-84'-Iodoacetophenone13329-40-31-(4-Iodophenyl)ethanone4-IodoacetophenoneEthanone, 1-(4-iodophenyl)-
Show more names
4'-IODOACETOPHE4'-IODOACETOPHE4'-iodoaetophenoneOf iodine acetophenone4'-Iodoacetophenone>
p-IodoacetophenoneMFCD000453201-acetyl-4-iodobenzene4/'-Iodoacetophenone979JX4AA6ZNSC-973964-acetylphenyl iodide1-(4-iodo-phenyl)-ethanone
Database identifiers
- CAS
13329-40-3- PubChem CID
- 72869
- DTXSID
DTXSID70158047- ChEMBL
CHEMBL5276634- UNII
- 979JX4AA6Z
- EC Number
- 236-372-8
- Nikkaji
- J150.885G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 82 · 82-84 °C(lit.)
- Boiling point
- 142 · 142-144 °C(Press: 12 Torr)
- Density
- 1.7411 · 1.7411 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- form
- Crystalline Powder
- color
- Pale brown to brown
- Water Solubility
- Easily soluble in water.
- Sensitive
- Light Sensitive
- BRN
- 1857412 · 1857412
- InChI
- InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
- InChIKey
- JZJWCDQGIPQBAO-UHFFFAOYSA-N
- SMILES
- C(=O)(C1=CC=C(I)C=C1)C
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29147090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39-24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Applications
UsesSynthesis of quinoline-based potential anticancer agents. Substrate for palladium-catalyzed coupling reactions
General DescriptionPd(0)-catalyzed cross coupling reaction of 4′-iodoacetophenone with siloxane has been reported. Heck-Mizoroki reactions of 4′-iodoacetophenone with styrene catalyzed by Pd nanoparticles in the flow reactor has been reported.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
53 records
Compound notes
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